5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

C19H22F5N3O5S — CID 118010545

IUPAC5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(C(F)F)c(C(=O)N3CCC(O)CC3)sc2n(CCOC(F)(F)F)c1=O
InChIInChI=1S/C19H22F5N3O5S/c1-2-5-26-15(29)12-11(14(20)21)13(16(30)25-6-3-10(28)4-7-25)33-17(12)27(18(26)31)8-9-32-19(22,23)24/h10,14,28H,2-9H2,1H3
InChIKeyXZEDRGQCMQWGMC-UHFFFAOYSA-N
MW499.46 g/mol
LogP2.71
Rot. Bonds7

About 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118010545) has the molecular formula C19H22F5N3O5S and a molecular weight of 499.46 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118010545
Molecular FormulaC19H22F5N3O5S
Molecular Weight499.46 g/mol
Exact Mass499.12
IUPAC Name5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(C(F)F)c(C(=O)N3CCC(O)CC3)sc2n(CCOC(F)(F)F)c1=O
InChIInChI=1S/C19H22F5N3O5S/c1-2-5-26-15(29)12-11(14(20)21)13(16(30)25-6-3-10(28)4-7-25)33-17(12)27(18(26)31)8-9-32-19(22,23)24/h10,14,28H,2-9H2,1H3
InChIKeyXZEDRGQCMQWGMC-UHFFFAOYSA-N
XLogP2.71
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118010649
5-(difluoromethyl)-3-ethyl-6-(4-ethyl-4-hydroxypiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118011003
5-(difluoromethyl)-3-ethyl-1-(2-methoxyethyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575396
1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118010576
[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate
CID 118016334
2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate
CID 154443518
2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010523
1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea
CID 150700700
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016393
3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde
CID 154000155
6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 162607532
tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016294

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118010545) is 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is CCCn1c(=O)c2c(C(F)F)c(C(=O)N3CCC(O)CC3)sc2n(CCOC(F)(F)F)c1=O.
What is the InChIKey of 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XZEDRGQCMQWGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F5N3O5S/c1-2-5-26-15(29)12-11(14(20)21)13(16(30)25-6-3-10(28)4-7-25)33-17(12)27(18(26)31)8-9-32-19(22,23)24/h10,14,28H,2-9H2,1H3.
What are the key properties of 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 499.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118010545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).